Table 1 Summary of energetic observables.

From: Selectivity descriptors for the direct hydrogenation of CO2 to hydrocarbons during zeolite-mediated bifunctional catalysis

 

ZSM-22 [T1]

ZSM-5 [T12]

ZSM-5 [T6]

MOR [T1]

FER [T3]

FER [T1]

-Eads

CO

49

49

49

45

49

37

Ketene (O)

167

160

167

155

163

159

Ketene (C)

175

171

164

164

175

165

Methyl acetate

144

144

138

127

138

135

Diacetyl

134

141

111

120

132

124

Acetone

147

141

110

127

126

134

-Ebond

Z-COCH3

995

931

919

927

966

965

-Er

Ketene + Z-H+ → Z-COCH3

31

46

44

37

31

47

  1. Adsorption energies (Eads) of molecular species to the BAS of zeolites, of the heterolytic dissociation energy of the zeolite-acetyl bond (Ebond), and reaction energy (Er) to form acetyl –Z-COCH3 from proton addition to ketene, presented in kJ/mol, with ketene models as ketene bonded to the active site via oxygen (O) or carbon (C). For simplicity, all energetic observables are presented as: -(Eads), -(Ebond), -(Er).
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